PubChemLite - Methylnaloxonium (C20H24NO4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O)CC=C

InChI

InChI=1S/C20H23NO4/c1-3-9-21(2)10-8-19-16-12-4-5-13(22)17(16)25-18(19)14(23)6-7-20(19,24)15(21)11-12/h3-5,15,18,24H,1,6-11H2,2H3/p+1/t15-,18+,19+,20-,21?/m1/s1

InChIKey

PCSQOABIHJXZMR-MGQKVWQSSA-O

Compound name

(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	343.17781	177.5
[M+Na]+	365.15975	184.7
[M-H]-	341.16325	179.4
[M+NH4]+	360.20435	198.4
[M+K]+	381.13369	173.8
[M+H-H2O]+	325.16779	171.9
[M+HCOO]-	387.16873	183.5
[M+CH3COO]-	401.18438	203.9
[M+Na-2H]-	363.14520	184.6
[M]+	342.16998	175.0
[M]-	342.17108	175.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.17781

177.5

[M+Na]+

365.15975

184.7

[M-H]-

341.16325

179.4

[M+NH4]+

360.20435

198.4

[M+K]+

381.13369

173.8

[M+H-H2O]+

325.16779

171.9

[M+HCOO]-

387.16873

183.5

[M+CH3COO]-

401.18438

203.9

[M+Na-2H]-

363.14520

184.6

[M]+

342.16998

175.0

[M]-

342.17108

175.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Methylnaloxonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe